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
- 27513
- Core Entity Id
- 33767
- Source Entity Count
- 1
- Preferred Name
- Nervosanin b
- Name En
- Pubchem Id
- 101677459
- Smiles Canonical
- CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5O)O)(OC3)O)O)O)C
- Molecular Formula
- C20H30O6
- Molecular Weight
- 366.4540
- Inchikey
- DSHJJLKUJOADCV-OIAFLBERSA-N
- Inchi
- InChI=1S/C20H30O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,15-,16+,18+,19+,20+/m1/s1
- Isomeric Smiles
- CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)[C@H]5O)O)(OC3)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.1674
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nervosanin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nervosanin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nervosanin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,3R,5S,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecane-3,7,9,10,15-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,3R,5S,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecane-3,7,9,10,15-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
40768-50-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
40768-50-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1079533
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1079533
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,3R,5S,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecane-3,7,9,10,15-pentol40768-50-1CHEMBL1079533
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036815
Npass
NPC261468
Tcmid
15500
Pub Chem
10167745946883376
Tcmbank
TCMBANKIN049375
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,15-,16+,18+,19+,20+/m1/s1
Mol Wt
366.4540000000001
Smiles
CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5O)O)(OC3)O)O)O)C
Mol Log P
0.1673999999999997
In Ch Ikey
DSHJJLKUJOADCV-OIAFLBERSA-N
Mol2 Path
/TCM_database/2007_3d_all/15509.mol2
Reference
4067
Num Hdonors
5
Drug Likeness
0.391
Num Hacceptors
6
Isomeric Smiles
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)[C@H]5O)O)(OC3)O)O)O)C
Canonical Smiles
CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5O)O)(OC3)O)O)O)C
Herb Alias Names
(1S,2S,3R,5S,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecane-3,7,9,10,15-pentol(1S,2S,3R,5S,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,15-pentolCHEMBL107953340768-50-1
Molecular Weight
366.4 g/mol
Molecular Formula
C20H30O6
Molecular Formula
C20H30O6
Num Rotatable Bonds
0