Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6155
- Core Entity Id
- 10024
- Source Entity Count
- 1
- Preferred Name
- Anisaldehyde
- Name En
- Pubchem Id
- 31244
- Smiles Canonical
- COC1=CC=C(C=C1)C=O
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.1500
- Inchikey
- ZRSNZINYAWTAHE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C=O
- Cas Id
- Ob Score
- 21.5377
- Mol Logp
- 1.5077
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5760
- Polar Surface Area
- 26.3000
- Molecular Volume
- 109.4100
- Alogp
- 1.5730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anisaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Methoxybenzaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Methoxybenzaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-methoxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methoxybenzaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methoxybenzaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anisaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anisaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anisaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anisaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茴香; 孔石莼; 柳叶木兰; 八角茴香; 香根芹; 茴芹; 藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cassia sp.; HUI XIANG; KONG SHI CHUN; Acacia sp.; Vanilla sp.; LIU YE MU LAN; Pinus sp.; BA JIAO HUI XIANG; XIANG GEN QIN; HUI QIN; HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FenneI Fruit; Pertusate Ulva Frond; Willowleaf Magnolia* ; Star Anise; Laxleaf Sweetroot; Anise; Wrinkled Gianthyssop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-METHOXYPHENYL)((2)H)FORMALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
(4-METHOXYPHENYL)((2)H)FORMALDEHYDE
Role
alias
Source
SymMap_v2
Preferred
No
Name
123-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
123-11-5
Role
alias
Source
TCMBank
Preferred
No
Name
123-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
19486-71-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
19486-71-6
Role
alias
Source
TCMBank
Preferred
No
Name
26249-15-0
Role
alias
Source
TCMBank
Preferred
No
Name
29578-EP2284160A1
Role
alias
Source
TCMBank
Preferred
No
Name
29578-EP2292628A2
Role
alias
Source
TCMBank
Preferred
No
Name
29578-EP2305695A2
Role
alias
Source
TCMBank
Preferred
No
Name
29578-EP2305696A2
Role
alias
Source
TCMBank
Preferred
No
Name
29578-EP2305697A2
Role
alias
Source
TCMBank
Preferred
No
Name
29578-EP2305698A2
Role
alias
Source
TCMBank
Preferred
No
Name
29578-EP2308838A1
Role
alias
Source
TCMBank
Preferred
No
Name
29578-EP2311825A1
Role
alias
Source
TCMBank
Preferred
No
Name
29578-EP2311842A2
Role
alias
Source
TCMBank
Preferred
No
Name
3-Chlorobenzenesulfonyl chloride, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
4-(methyloxy)benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-00252 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Anisaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Anisaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Anisaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxybenzaldehyde, 98% 50g
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxybenzaldehyde-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methoxybenzaldehyde-alpha-d1
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxybenzaldehyde-alpha-d1
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methoxybenzaldehyde-alpha-d1, 98 atom % D
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methoxybenzaldehyde-alpha-d1, 98 atom % D
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxybenzaldhyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxybenzaldehye
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxybenzene carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxybenzoyl
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxybezaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxylbenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
50984-52-6
Role
alias
Source
TCMBank
Preferred
No
Name
68894-36-0
Role
alias
Source
TCMBank
Preferred
No
Name
721942-53-6
Role
alias
Source
TCMBank
Preferred
No
Name
79582-EP2287153A1
Role
alias
Source
TCMBank
Preferred
No
Name
79582-EP2292628A2
Role
alias
Source
TCMBank
Preferred
No
Name
79582-EP2298755A1
Role
alias
Source
TCMBank
Preferred
No
Name
79582-EP2305695A2
Role
alias
Source
TCMBank
Preferred
No
Name
79582-EP2305696A2
Role
alias
Source
TCMBank
Preferred
No
Name
79582-EP2305697A2
Role
alias
Source
TCMBank
Preferred
No
Name
79582-EP2305698A2
Role
alias
Source
TCMBank
Preferred
No
Name
79582-EP2374783A1
Role
alias
Source
TCMBank
Preferred
No
Name
79582-EP2377841A1
Role
alias
Source
TCMBank
Preferred
No
Name
97063_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
9PA5V6656V
Role
alias
Source
TCMBank
Preferred
No
Name
A-d1
Role
alias
Source
SymMap_v2
Preferred
No
Name
A-d1
Role
alias
Source
TCMBank
Preferred
No
Name
A0480
Role
alias
Source
TCMBank
Preferred
No
Name
A805017
Role
alias
Source
TCMBank
Preferred
No
Name
A88107_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AC-10379
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1L81
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4CCF
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BAZN
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00223
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-14902
Role
alias
Source
TCMBank
Preferred
No
Name
AK-72956
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000118814
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22903
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-18100
Role
alias
Source
TCMBank
Preferred
No
Name
AS02988
Role
alias
Source
TCMBank
Preferred
No
Name
Anisaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Anisaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anisaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Anisaldehyde (para)
Role
alias
Source
TCMBank
Preferred
No
Name
Anisaldehyde solution
Role
alias
Source
TCMBank
Preferred
No
Name
Anisic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Anisic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anisic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Aub+ pine
Role
alias
Source
TCMBank
Preferred
No
Name
Aubepine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aubepine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aubepine
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027436
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2206
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50139370
Role
alias
Source
TCMBank
Preferred
No
Name
BENZALDEHYDE,4-METHOXY MFC8 H8 O2
Role
alias
Source
TCMBank
Preferred
No
Name
BG01497623
Role
alias
Source
TCMBank
Preferred
No
Name
BR-72956
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0471382
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 4-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C10761
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-123-11-5
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-214805
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 821
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28235
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL161598
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-01596
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W020189
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H4661
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 051E
Role
alias
Source
TCMBank
Preferred
No
Name
Crategine
Role
alias
Source
TCMBank
Preferred
No
Name
DB-012818
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_6997
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_26997
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78277
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2026997
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40460063
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID40460063
Role
alias
Source
TCMBank
Preferred
No
Name
EBD1062
Role
alias
Source
TCMBank
Preferred
No
Name
EC 204-602-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-602-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 256-891-3
Role
alias
Source
TCMBank
Preferred
No
Name
F2190-0575
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2670
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2670
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0617622
Role
alias
Source
TCMBank
Preferred
No
Name
Formylanisole, p-
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3039F08
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2641
Role
alias
Source
TCMBank
Preferred
No
Name
I01-0482
Role
alias
Source
TCMBank
Preferred
No
Name
I01-8766
Role
alias
Source
TCMBank
Preferred
No
Name
I922
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp001555
Role
alias
Source
TCMBank
Preferred
No
Name
KB-115367
Role
alias
Source
TCMBank
Preferred
No
Name
KB-193002
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000002NI
Role
alias
Source
TCMBank
Preferred
No
Name
KSC174M6D
Role
alias
Source
TCMBank
Preferred
No
Name
LS-20018
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2093
Role
alias
Source
TCMBank
Preferred
No
Name
M-6033
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9537754812
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003385
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002152921
Role
alias
Source
TCMBank
Preferred
No
Name
Methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Methoxybenzaldehyde (Related)
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-871-198
Role
alias
Source
TCMBank
Preferred
No
Name
NATURAL ANISIC ALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090807-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090807-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257076-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259492-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 5590
Role
alias
Source
TCMBank
Preferred
No
Name
Obepin
Role
alias
Source
TCMBank
Preferred
No
Name
P-ANISALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
P-ANISALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
P-ANISALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
PubChem22535
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100105
Role
alias
Source
TCMBank
Preferred
No
Name
RP20260
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-003659
Role
alias
Source
TCMBank
Preferred
No
Name
SBB040224
Role
alias
Source
TCMBank
Preferred
No
Name
SC-26765
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1100
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001224521
Role
alias
Source
TCMBank
Preferred
No
Name
SRA1_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
ST2411506
Role
alias
Source
TCMBank
Preferred
No
Name
ST50213373
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213373
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003659
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0080347
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201943
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303331
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9PA5V6656V
Role
alias
Source
TCMBank
Preferred
No
Name
W267007_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VHR DO1
Role
alias
Source
TCMBank
Preferred
No
Name
ZB006571
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00157146
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC157146
Role
alias
Source
TCMBank
Preferred
No
Name
ZRSNZINYAWTAHE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
anisal
Role
alias
Source
TCMBank
Preferred
No
Name
anisaldehyd
Role
alias
Source
TCMBank
Preferred
No
Name
anisic aldehyde (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
bmse010130
Role
alias
Source
TCMBank
Preferred
No
Name
deuterio-(4-methoxyphenyl)methanone
Role
alias
Source
TCMBank
Preferred
No
Name
deuterio-(4-methoxyphenyl)methanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Anisaldehyde (4-Methoxybenzaldehyde)
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, >=97.5%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, certified reference material, TraceCERT(R)
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, for synthesis, 98.0%
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, natural, 98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, primary pharmaceutical reference standard
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde-
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Anisic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
p-Formylanisole
Role
alias
Source
TCMBank
Preferred
No
Name
p-Formylanisole
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Formylanisole
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methoxy Benzaldehyde, Natural
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxybenzafdehyde
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methoxybenzylidenemalonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
para-anisaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
para-methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Methoxybenzaldehyde茴香; 孔石莼; 柳叶木兰; 八角茴香; 香根芹; 茴芹; 藿香Cassia sp.; HUI XIANG; KONG SHI CHUN; Acacia sp.; Vanilla sp.; LIU YE MU LAN; Pinus sp.; BA JIAO HUI XIANG; XIANG GEN QIN; HUI QIN; HUO XIANGFenneI Fruit; Pertusate Ulva Frond; Willowleaf Magnolia* ; Star Anise; Laxleaf Sweetroot; Anise; Wrinkled Gianthyssop(4-METHOXYPHENYL)((2)H)FORMALDEHYDE123-11-519486-71-626249-15-029578-EP2284160A129578-EP2292628A229578-EP2305695A229578-EP2305696A229578-EP2305697A229578-EP2305698A229578-EP2308838A129578-EP2311825A129578-EP2311842A23-Chlorobenzenesulfonyl chloride, 98%4-(methyloxy)benzaldehyde4-08-00-00252 (Beilstein Handbook Reference)4-Anisaldehyde4-Methoxybenzaldehyde, 98% 50g4-Methoxybenzaldehyde-4-Methoxybenzaldehyde-alpha-d14-Methoxybenzaldehyde-alpha-d1, 98 atom % D4-Methoxybenzaldhyde4-methoxybenzaldehye4-methoxybenzene carboxaldehyde4-methoxybenzoyl4-methoxybezaldehyde4-methoxylbenzaldehyde50984-52-668894-36-0721942-53-679582-EP2287153A179582-EP2292628A279582-EP2298755A179582-EP2305695A279582-EP2305696A279582-EP2305697A279582-EP2305698A279582-EP2374783A179582-EP2377841A197063_FLUKA9PA5V6656VA-d1A0480A805017A88107_ALDRICHAC-10379AC1L1L81AC1Q4CCFACMC-1BAZNAI3-00223AJ-14902AK-72956AKOS000118814AN-22903ANW-18100AS02988Anisaldehyde (para)Anisaldehyde solutionAnisic aldehydeAub+ pineAubepineBBL027436BB_NC-2206BDBM50139370BENZALDEHYDE,4-METHOXY MFC8 H8 O2BG01497623BR-72956BRN 0471382Benzaldehyde, 4-methoxy-Benzaldehyde, methoxy-C10761CAS-123-11-5CCG-214805CCRIS 821CHEBI:28235CHEMBL161598CJ-01596CS-W020189CTK0H4661Caswell No. 051ECrategineDB-012818DSSTox_CID_6997DSSTox_GSID_26997DSSTox_RID_78277DTXSID2026997DTXSID40460063EBD1062EC 204-602-6EINECS 204-602-6EINECS 256-891-3F2190-0575FEMA 2670FEMA No. 2670FT-0617622Formylanisole, p-HMS3039F08HSDB 2641I01-0482I01-8766I922InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1HJsp001555KB-115367KB-193002KS-000002NIKSC174M6DLS-20018LS-2093M-6033MCULE-9537754812MFCD00003385MLS002152921MethoxybenzaldehydeMethoxybenzaldehyde (Related)MolPort-000-871-198NATURAL ANISIC ALDEHYDENCGC00090807-01NCGC00090807-02NCGC00257076-01NCGC00259492-01NSC 5590ObepinP-ANISALDEHYDEPubChem22535Q-100105RP20260RTR-003659SBB040224SC-26765SCHEMBL1100SMR001224521SRA1_SIALST2411506ST50213373ST5213373TR-003659TRA0080347Tox21_201943Tox21_303331UNII-9PA5V6656VW267007_ALDRICHWLN: VHR DO1ZB006571ZINC00157146ZINC157146ZRSNZINYAWTAHE-UHFFFAOYSA-Nanisalanisaldehydanisic aldehyde (natural)bmse010130deuterio-(4-methoxyphenyl)methanonep-Anisaldehyde (4-Methoxybenzaldehyde)p-Anisaldehyde, 8CIp-Anisaldehyde, 98%p-Anisaldehyde, >=97.5%, FCC, FGp-Anisaldehyde, United States Pharmacopeia (USP) Reference Standardp-Anisaldehyde, analytical standardp-Anisaldehyde, certified reference material, TraceCERT(R)p-Anisaldehyde, for synthesis, 98.0%p-Anisaldehyde, natural, 98%, FGp-Anisaldehyde, primary pharmaceutical reference standardp-Anisaldehyde-p-Anisic aldehydep-Formylanisolep-Methoxy Benzaldehyde, Naturalp-Methoxybenzafdehydep-Methoxybenzaldehydep-Methoxybenzylidenemalonitrilepara-anisaldehydepara-methoxybenzaldehyde
Cross References
Trusted external identifiers retained for this final record.
Cas
123-11-5
Herb
HBIN010629HBIN016180HBIN038778
Npass
NPC214776NPC57879
Tcmid
128223098241523383840201
Tcmsp
MOL002836
Sym Map
SMIT00169SMIT18534
Tcm Id
6762
Pub Chem
31244
Tcmbank
TCMBANKIN055104TCMBANKIN061822
Etcm Ingredient
4-Methoxybenzaldehyde
Itcmdb Generated
ITX-INGREDIENT-15DAFEACE141ITX-INGREDIENT-5E3327A39748ITX-INGREDIENT-9C8E8377E37D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.81161
Jy
2.92265
Bic
0.66238
Cic
0.8
Phi
2.17864
Sic
0.75917
Log D
1.573
Sc 0
10
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
1.573
Chi 0
7.39734
Chi 1
4.8637
Chi 2
3.70324
In Ch I
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
Mol Wt
136.15
Pmi X
14.3342
Energy
14.36
Sc 3 C
2
Sc 3 P
14
Smiles
COC1=CC=C(C=C1)C=Oc1([H])c([H])c(OC([H])([H])[H])c([H])c([H])c1C([H])=O
Zagreb
44
Chi 3 C
0.40824
Chi 3 P
3.12102
Chi V 0
5.70324
Chi V 1
2.95811
Chi V 2
1.89101
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.28571
Mol Log P
1.5077
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
39.112
Chi 3 Ch
0
Dipole X
-0.43932
Dipole Y
1.68793
Dipole Z
0.00082
Iac Mean
1.39214
In Ch Ikey
ZRSNZINYAWTAHE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.5377335621.538
Suppress
0
Tcm Name
茴香; 孔石莼; 柳叶木兰; 八角茴香; 香根芹; 茴芹; 藿香
Admet Bbb
-0.083
Chi V 3 C
0.16426
Chi V 3 P
1.25188
Es Sum D O
10.165
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
0
Iac Total
25.0587
Jurs Rasa
0.76321
Jurs Rncg
0.43256
Jurs Rncs
9.64027
Jurs Rpcg
0.53267
Jurs Rpcs
18.9122
Jurs Rpsa
0.23678
Jurs Sasa
290.509
Jurs Tasa
221.721
Jurs Tpsa
68.7878
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
41.5686
Shadow Xz
28.5368
Shadow Yz
15.7908
Shadow Nu
3.05622
Tcm Name2
Cassia sp.; HUI XIANG; KONG SHI CHUN; Acacia sp.; Vanilla sp.; LIU YE MU LAN; Pinus sp.; BA JIAO HUI XIANG; XIANG GEN QIN; HUI QIN; HUO XIANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/489.mol2
Reference
2, 6, 660
Chi V 3 Ch
0
Dipole Mag
1.74417
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
4.897
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.96299
Kappa 2 Am
3.12889
Kappa 3 Am
1.66238
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.935
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.436
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.804
Es Sum Dss C
0
Es Sum S Ch3
1.593
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-66.8556
Jurs Dpsa 3
34.6697
Jurs Fnsa 1
0.61506
Jurs Fnsa 2
-0.49675
Jurs Fnsa 3
-0.08971
Jurs Fpsa 1
0.38493
Jurs Fpsa 2
0.10807
Jurs Fpsa 3
0.02963
Jurs Pnsa 1
178.682
Jurs Pnsa 2
-144.308
Jurs Pnsa 3
-26.0591
Jurs Ppsa 1
111.827
Jurs Ppsa 3
8.61061
Jurs Wnsa 1
51.9088
Jurs Wnsa 2
-41.9229
Jurs Wnsa 3
-7.57041
Jurs Wpsa 1
32.4866
Jurs Wpsa 3
2.50146
Num Pi Bonds
0
Tcm Name En
FenneI Fruit; Pertusate Ulva Frond; Willowleaf Magnolia* ; Star Anise; Laxleaf Sweetroot; Anise; Wrinkled Gianthyssop
Admet Psa 2 D
26.23
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.572
Admet Ext Ppb
-1.59034
Drug Likeness
0.576
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.73233
Shadow Xyfrac
0.66066
Shadow Xzfrac
0.80769
Shadow Yzfrac
0.76702
Strain Energy
15.3
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
136.052
Molecular Sasa
311.462
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3914
Shadow Ylength
6.05492
Shadow Zlength
3.40006
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C=O
Molecular Savol
276.085
Molecule Weight
136.16
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.87968
Admet Solubility
-2.018
Canonical Smiles
COC1=CC=C(C=C1)C=O
Herb Alias Names
123-11-5P-ANISALDEHYDEAnisic aldehydeAnisaldehydep-MethoxybenzaldehydeAubepineBenzaldehyde, 4-methoxy-4-Anisaldehydep-Formylanisole
Minimized Energy
-0.94
Molecular Weight
136.050
Molecular Volume
109.41
Molecular Weight
136.148136.15 g/mol
Molecule Formula
C8H8O2
Num Macro Chains
0
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.744
Admet Ext Hepatotoxic
-7.15741
Admet Unknown Alog P98
0
Molecular Surface Area
152.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
7.81416
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.493
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
7.80247
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.054152
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.930177
Quantitative Estimate Of Drug Likeness（Qed）
0.576