Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9103
- Core Entity Id
- 13285
- Source Entity Count
- 1
- Preferred Name
- 9alpha,13alpha-epi-dioxiabiet-8(14)-en-18-ol
- Name En
- 9α,13α-epi-Dioxyabiet-8(14)-en-18-ol
- Pubchem Id
- 11267184
- Smiles Canonical
- CC(C)C12CCC3(C(=C1)CCC4C3(CCCC4(C)CO)C)OO2
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.4730
- Inchikey
- NVECILAMICWAEO-VYJAJWGXSA-N
- Inchi
- InChI=1S/C20H32O3/c1-14(2)19-10-11-20(23-22-19)15(12-19)6-7-16-17(3,13-21)8-5-9-18(16,20)4/h12,14,16,21H,5-11,13H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1
- Isomeric Smiles
- CC(C)[C@]12CC[C@]3(C(=C1)CC[C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OO2
- Cas Id
- Ob Score
- Mol Logp
- 4.4008
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9alpha,13alpha-epi-dioxiabiet-8(14)-en-18-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9alpha,13alpha-epi-dioxiabiet-8(14)-en-18-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014039
Npass
NPC126940
Tcmid
6896
Pub Chem
11267184
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O3/c1-14(2)19-10-11-20(23-22-19)15(12-19)6-7-16-17(3,13-21)8-5-9-18(16,20)4/h12,14,16,21H,5-11,13H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1
Mol Wt
320.473
Mol Log P
4.400800000000005
In Ch Ikey
NVECILAMICWAEO-VYJAJWGXSA-N
Num Hdonors
1
Drug Likeness
0.605
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@]12CC[C@]3(C(=C1)CC[C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OO2
Canonical Smiles
CC(C)C12CCC3(C(=C1)CCC4C3(CCCC4(C)CO)C)OO2
Molecular Formula
C20H32O3
Num Rotatable Bonds
2