Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 16Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8651
- Core Entity Id
- 12784
- Source Entity Count
- 1
- Preferred Name
- (+)-8,11,13-totaratriene-12,13-diol
- Name En
- Pubchem Id
- 484424
- Smiles Canonical
- CC(C)C1=C2CCC3C(CCCC3(C2=CC(=C1O)O)C)(C)C
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- QBIVWQLRWPGBLK-OXJNMPFZSA-N
- Inchi
- InChI=1S/C20H30O2/c1-12(2)17-13-7-8-16-19(3,4)9-6-10-20(16,5)14(13)11-15(21)18(17)22/h11-12,16,21-22H,6-10H2,1-5H3/t16-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1O)O)(CCCC3(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2514
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-8,11,13-Totaratriene-12,13-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-8,11,13-totaratriene-12,13-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-8,11,13-totaratriene-12,13-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-8,11,13-totaratriene-12,13-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
QBIVWQLRWPGBLK-OXJNMPFZSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QBIVWQLRWPGBLK-OXJNMPFZSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20970940
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20970940
Role
alias
Source
HERB_v2
Preferred
No
Name
Totara-8,11,13-triene-12,13-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Totara-8,11,13-triene-12,13-diol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diolQBIVWQLRWPGBLK-OXJNMPFZSA-NSCHEMBL20970940Totara-8,11,13-triene-12,13-diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013521
Tcmid
21459
Pub Chem
484424
Tcmbank
TCMBANKIN040161
Etcm Ingredient
(+)-8,11,13-Totaratriene-12,13-diol
Itcmdb Generated
ITX-INGREDIENT-1D585A1072B8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-12(2)17-13-7-8-16-19(3,4)9-6-10-20(16,5)14(13)11-15(21)18(17)22/h11-12,16,21-22H,6-10H2,1-5H3/t16-,20+/m0/s1
Mol Wt
302.458
Smiles
CC(C)C1=C2CCC3C(CCCC3(C2=CC(=C1O)O)C)(C)C
Mol Log P
5.251400000000006
In Ch Ikey
QBIVWQLRWPGBLK-OXJNMPFZSA-N
Mol2 Path
/TCM_database/2007_3d_all/21475.mol2
Reference
5438
Num Hdonors
2
Drug Likeness
0.695
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C2CC[C@@H]3[C@@](C2=CC(=C1O)O)(CCCC3(C)C)C
Canonical Smiles
CC(C)C1=C2CCC3C(CCCC3(C2=CC(=C1O)O)C)(C)C
Herb Alias Names
(4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diolSCHEMBL20970940QBIVWQLRWPGBLK-OXJNMPFZSA-N(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diolTotara-8,11,13-triene-12,13-diol
Molecular Weight
302.220
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.821
Quantitative Estimate Of Drug Likeness（Qed）
0.695