IngredientID 28156

Obtusifoliol

C30H50O

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Herb: 7Ingredient: 1Target: 7Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28156
Core Entity Id: 34481
Source Entity Count: 1
Preferred Name: Obtusifoliol
Name En
Pubchem Id: 65252
Smiles Canonical: CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: MMNYKQIDRZNIKT-VSADUBDNSA-N
Inchi: InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1
Isomeric Smiles: C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C
Cas Id: 16910-32-0
Ob Score: 42.5520
Mol Logp: 8.3350
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Obtusifoliol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Obtusifoliol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Obtusifoliol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Obtusifoliol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Obtusifoliol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

曼陀罗子

Role

TCM_name

Source

TCMBank

Preferred

Name

MAN TUO LUO ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hindu Datura Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-OBTUSIFOLIOL

Role

alias

Source

HERB_v2

Preferred

Name

(+)-OBTUSIFOLIOL

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4S,5S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4S,5S,10S,13R,14R,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

16910-32-0

Role

alias

Source

TCMBank

Preferred

Name

16910-32-0

Role

alias

Source

HERB_v2

Preferred

Name

16910-32-0

Role

alias

Source

itcmdb_public

Preferred

Name

22332-15-6

Role

alias

Source

TCMBank

Preferred

Name

3RH57E39ER

Role

alias

Source

HERB_v2

Preferred

Name

3RH57E39ER

Role

alias

Source

itcmdb_public

Preferred

Name

4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

4alpha,14alpha-dimethyl-24-methylene-cholest-8-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

4alpha,14alpha-dimethyl-24-methylene-cholest-8-en-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

4alpha,14alpha-dimethyl-24-methylene-cholest-8-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

C01943

Role

alias

Source

TCMBank

Preferred

Name

DTXSID60168650

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID60168650

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosta-8,24(28)-dien-3-ol, 4,14-dimethyl-, (3.beta.,4.alpha.,5.alpha.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Ergosta-8,24(28)-dien-3-ol, 4,14-dimethyl-, (3.beta.,4.alpha.,5.alpha.)-

Role

alias

Source

HERB_v2

Preferred

Name

Ergosta-8,24(28)-dien-3-ol, 4,14-dimethyl-, (3beta,4alpha,5alpha)-

Role

alias

Source

TCMBank

Preferred

Name

LMST01030101

Role

alias

Source

TCMBank

Preferred

Name

UNII-3RH57E39ER

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3RH57E39ER

Role

alias

Source

itcmdb_public

Preferred

Name

obtusifoliol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

曼陀罗子MAN TUO LUO ZIHindu Datura Seed(+)-OBTUSIFOLIOL(3S,4S,5S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol(3S,4S,5S,10S,13R,14R,17R)-17-[(1R)-4-isopropyl-1-methyl-pent-4-enyl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylidene-heptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol16910-32-022332-15-63RH57E39ER4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol4alpha,14alpha-dimethyl-24-methylene-cholest-8-en-3beta-olC01943DTXSID60168650Ergosta-8,24(28)-dien-3-ol, 4,14-dimethyl-, (3.beta.,4.alpha.,5.alpha.)-Ergosta-8,24(28)-dien-3-ol, 4,14-dimethyl-, (3beta,4alpha,5alpha)-LMST01030101UNII-3RH57E39ER

Cross References

Trusted external identifiers retained for this final record.

Cas

16910-32-0

Herb

HBIN037672

Npass

NPC121744

Tcmid

15892

Tcmsp

MOL009681

Sym Map

SMIT10772SMIT16957

Tcm Id

2172

Pub Chem

65252

Tcmbank

TCMBANKIN045792

Etcm Ingredient

Obtusifoliol

Itcmdb Generated

ITX-INGREDIENT-003CC387F8DB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1

Mol Wt

426.7290000000003

Cas Id

16910-32-0

Mol Log P

8.335000000000008

Version

v1,v2

In Ch Ikey

MMNYKQIDRZNIKT-VSADUBDNSA-N

Ob Score

42.55242.55200242.55200222

Suppress

Tcm Name

曼陀罗子

Tcm Name2

MAN TUO LUO ZI

Mol2 Path

/TCM_database/2007_3d_all/15901.mol2

Reference

2907, 1372

Num Hdonors

Tcm Name En

Hindu Datura Seed

Drug Likeness

0.438

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C

Molecule Weight

426.8

Canonical Smiles

CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C

Herb Alias Names

16910-32-0(+)-OBTUSIFOLIOLUNII-3RH57E39ER3RH57E39ER(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-olDTXSID60168650Ergosta-8,24(28)-dien-3-ol, 4,14-dimethyl-, (3.beta.,4.alpha.,5.alpha.)-4alpha,14alpha-dimethyl-24-methylene-cholest-8-en-3beta-ol

Molecular Weight

426.390

Molecular Weight

426.72

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Num Rotatable Bonds

Link Ingredient Id

10772.0

Fda Maximum Daily Dose (Fdamdd)

0.401

Quantitative Estimate Of Drug Likeness（Qed）

0.438