ITCMDBv1
IngredientID 27809

Nodosin

C20H26O6

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27809
Core Entity Id
34093
Source Entity Count
1
Preferred Name
Nodosin
Name En
Pubchem Id
10248089
Smiles Canonical
CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C
Molecular Formula
C20H26O6
Molecular Weight
362.4220
Inchikey
WZYJEEIAFBHYJS-SONIPUFESA-N
Inchi
InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1
Isomeric Smiles
CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C
Cas Id
155545-07-6
Ob Score
Mol Logp
1.1954
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.3820
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Nodosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nodosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nodosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nodosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黑花延命草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI HUA YAN MING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blackflawer Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
10391-09-0
Role
alias
Source
HERB_v2
Preferred
No
Name
10391-09-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Deacetylsinuolatin E
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Deacetylsinuolatin E
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70379
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70379
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510160
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510160
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70281708
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70281708
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60330613
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60330613
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3181
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3181
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 285659
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 285659
Role
alias
Source
HERB_v2
Preferred
No
Name
Nodosin (terpene)
Role
alias
Source
HERB_v2
Preferred
No
Name
Nodosin (terpene)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epinodosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鲁山香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU SHAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lushan Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4S,8R,9R,12S,13S,14S,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S,8R,9R,12S,13S,14S,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
20086-60-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761687
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1081333
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0148861
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-63229
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8658
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25383955
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-nodosin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

黑花延命草HEI HUA YAN MING CAOBlackflawer Rabdosia*(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione10391-09-011-Deacetylsinuolatin ECHEBI:70379CHEMBL510160DTXCID70281708DTXSID60330613HY-N3181NSC 285659Nodosin (terpene)Epinodosin鲁山香茶菜LU SHAN XIANG CHA CAILushan Rabdosia*(1S,4S,8R,9R,12S,13S,14S,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione(1S,4S,8R,9R,12S,13S,14S,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione20086-60-6AKOS040761687CHEMBL1081333CS-0148861DA-63229HY-N8658SCHEMBL25383955epi-nodosin

Cross References

Trusted external identifiers retained for this final record.

Cas
155545-07-6
Herb
HBIN037204HBIN025391
Tcmid
156436974
Tcm Id
22492112121122
Pub Chem
102480891377052331020047499975896
Tcmbank
TCMBANKIN045482TCMBANKIN040640
Etcm Ingredient
NodosinEpinodosin
Itcmdb Generated
ITX-INGREDIENT-238C59A5D4BFITX-INGREDIENT-10BDADE31FBD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1
Mol Wt
362.4220000000001
Cas Id
155545-07-6
Mol Log P
1.1954
In Ch Ikey
WZYJEEIAFBHYJS-SONIPUFESA-N
Tcm Name
黑花延命草
Tcm Name2
HEI HUA YAN MING CAO
Mol2 Path
/TCM_database/2007_3d_all/15652.mol2
Reference
1521, 3808, 4067
Num Hdonors
2
Tcm Name En
Blackflawer Rabdosia*
Drug Likeness
0.382
Num Hacceptors
6
Isomeric Smiles
CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C
Canonical Smiles
CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C
Herb Alias Names
10391-09-0(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dioneCHEBI:70379DTXSID60330613(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione11-Deacetylsinuolatin ENSC 285659Nodosin (terpene)CHEMBL510160DTXCID70281708HY-N3181
Molecular Weight
362.170
Molecular Weight
594.52
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.391
Quantitative Estimate Of Drug Likeness（Qed）
0.382