Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11456
- Core Entity Id
- 15901
- Source Entity Count
- 1
- Preferred Name
- Arnidiol
- Name En
- Pubchem Id
- 10478550
- Smiles Canonical
- CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CCC1=C)C)O)C)C)(C)C)O)C
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- IOPDFSGGBHSXSV-IMLFCHQCSA-N
- Inchi
- InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CCC1=C)C)O)C)C)(C)C)O)C
- Cas Id
- 6750-30-7
- Ob Score
- 13.9406
- Mol Logp
- 6.9956
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3970
- Polar Surface Area
- 40.0000
- Molecular Volume
- 364.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
20(30)-taraxastene-3,16-diol; (3beta,16beta)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20(30)-taraxastene-3,16-diol; (3beta,16beta)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnidiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnidiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arnidiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arnidiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
arnidiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4aR,6aR,6bR,8S,8aS,12S,12aS,12bR,14bR)-4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylene-docosahydro-picene-3,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4aR,6aR,6bR,8S,8aS,12S,12aS,12bR,14bR)-4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylene-docosahydro-picene-3,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6aR,6aR,8aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3beta,16beta-Dihydroxytaraxene
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,16beta-Dihydroxytaraxene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6750-30-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6750-30-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSZ7F
Role
alias
Source
TCMBank
Preferred
No
Name
Ainidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ainidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arnidenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arnidenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
B94L6R1Z6C
Role
alias
Source
HERB_v2
Preferred
No
Name
B94L6R1Z6C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-B94L6R1Z6C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-B94L6R1Z6C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-20(30)-ene-3,16-diol, (3.beta.,16.beta.,18.alpha.,19.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-20(30)-ene-3,16-diol, (3.beta.,16.beta.,18.alpha.,19.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
arnidiol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20(30)-taraxastene-3,16-diol; (3beta,16beta)-form(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol(3S,4aR,6aR,6bR,8S,8aS,12S,12aS,12bR,14bR)-4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylene-docosahydro-picene-3,8-diol(3S,6aR,6aR,8aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol3beta,16beta-Dihydroxytaraxene6750-30-7AC1NSZ7FAinidiolArnidenediolB94L6R1Z6CUNII-B94L6R1Z6CUrs-20(30)-ene-3,16-diol, (3.beta.,16.beta.,18.alpha.,19.alpha.)-
Cross References
Trusted external identifiers retained for this final record.
Cas
6750-30-7
Herb
HBIN003384HBIN016873
Npass
NPC71536
Tcmid
1749
Tcmsp
MOL006092MOL010039MOL011812
Sym Map
SMIT00241
Tcm Id
1010116345216758784
Pub Chem
10478550397932470259572801
Tcmbank
TCMBANKIN036961
Etcm Ingredient
Arnidiol
Itcmdb Generated
ITX-INGREDIENT-7AC7F6F3E27F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
Mol Wt
442.7280000000003
Cas Id
6750-30-7
Smiles
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CCC1=C)C)O)C)C)(C)C)O)C
37 Flag
37
C Count
31
Mol Log P
6.99560000000001
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
IOPDFSGGBHSXSV-IMLFCHQCSA-N
Ob Score
13.9405529413.94055313.941
Suppress
0
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/arnidiol.mol2
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.397
Num Hacceptors
2
Isomeric Smiles
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CCC1=C)C)O)C)C)(C)C)O)C
Molecule Weight
442.8
Num H Acceptors
2
Canonical Smiles
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CCC1=C)C)O)C)C)(C)C)O)C
Molecular Weight
442.380
Molecular Volume
364
Molecular Weight
442.72
Molecule Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
0
Num Rotatable Bonds
0
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.834
Quantitative Estimate Of Drug Likeness（Qed）
0.397